We carry out quasi-classical trajectory calculations for the C + CH+â C2++ H reaction on an ad hoc computed high-level ab initio potential energy surface. Thermal rate coefficients at the temperatures of relevance in cold interstellar clouds are derived and compared with the assumed, temperature-independent estimates publicly available in kinetic data bases KIDA and UDfA. For a temperature of 10 K the data base value overestimates by a factor of 2 the one obtained by us (thus improperly enhancing the destruction route of CH+in astrochemical kinetic models) which is seen to double in the temperature range 5-300 K with a sharp increase in the first 50 K. The computed values are fitted via the popular Arrhenius-Kooij formula and best-fitting parameters α = 1.32 à 10-9cm3s-1, β = 0.1 and γ = 2.19 K to be included in the online mentioned data bases are provided. Further investigation shows that the temperature dependence of the thermal rate coefficient better conforms to the recently proposed so-called 'deformed Arrhenius' law by Aquilanti and Mundim.
On the temperature dependence of the rate coefficient of formation of C2+from C + CH+
Rampino, Sergio
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2016
Abstract
We carry out quasi-classical trajectory calculations for the C + CH+â C2++ H reaction on an ad hoc computed high-level ab initio potential energy surface. Thermal rate coefficients at the temperatures of relevance in cold interstellar clouds are derived and compared with the assumed, temperature-independent estimates publicly available in kinetic data bases KIDA and UDfA. For a temperature of 10 K the data base value overestimates by a factor of 2 the one obtained by us (thus improperly enhancing the destruction route of CH+in astrochemical kinetic models) which is seen to double in the temperature range 5-300 K with a sharp increase in the first 50 K. The computed values are fitted via the popular Arrhenius-Kooij formula and best-fitting parameters α = 1.32 à 10-9cm3s-1, β = 0.1 and γ = 2.19 K to be included in the online mentioned data bases are provided. Further investigation shows that the temperature dependence of the thermal rate coefficient better conforms to the recently proposed so-called 'deformed Arrhenius' law by Aquilanti and Mundim.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.